### Abstract

The topology of the electron density yields a faithful and a reliable mapping of the concepts of atoms, molecular structure, bonds and structure, besides providing the basis for a theory of structural stability. In quantum mechanics and in particular quantum chemistry, the electron density is a measure of the probability of an electron occupying an infinitesimal element of space surrounding any given point. Contour plots of electron density distribution of cadmiun telluride (CdTe) were obtained using the density functional theory (DFT) method and were used as the basis to qualitatively study the bond, structure and stability of the molecule when it is in bulk. We looked at the way the electron density, ? of CdTe defines the gradient field and hence the bonding type. We identified the bond paths that coincide with the contours of electron sharing. These bond paths indicated that the molecule was slightly covalent. Our topological analysis led us to conclude that CdTe was an n-type semiconductor with covalent bond and slight ionic character.

Original language | English |
---|---|

Pages (from-to) | 955-959 |

Number of pages | 5 |

Journal | Sains Malaysiana |

Volume | 42 |

Issue number | 7 |

Publication status | Published - Jul 2013 |

### Fingerprint

### Keywords

- Bonding
- DFT
- Electron density
- Molecular structure
- Topology

### ASJC Scopus subject areas

- General

### Cite this

*Sains Malaysiana*,

*42*(7), 955-959.

**Topology of electron density of cadmium telluride determined from relief and contour plots.** / Othman, A. P.; Gopir, G. A.

Research output: Contribution to journal › Article

*Sains Malaysiana*, vol. 42, no. 7, pp. 955-959.

}

TY - JOUR

T1 - Topology of electron density of cadmium telluride determined from relief and contour plots

AU - Othman, A. P.

AU - Gopir, G. A.

PY - 2013/7

Y1 - 2013/7

N2 - The topology of the electron density yields a faithful and a reliable mapping of the concepts of atoms, molecular structure, bonds and structure, besides providing the basis for a theory of structural stability. In quantum mechanics and in particular quantum chemistry, the electron density is a measure of the probability of an electron occupying an infinitesimal element of space surrounding any given point. Contour plots of electron density distribution of cadmiun telluride (CdTe) were obtained using the density functional theory (DFT) method and were used as the basis to qualitatively study the bond, structure and stability of the molecule when it is in bulk. We looked at the way the electron density, ? of CdTe defines the gradient field and hence the bonding type. We identified the bond paths that coincide with the contours of electron sharing. These bond paths indicated that the molecule was slightly covalent. Our topological analysis led us to conclude that CdTe was an n-type semiconductor with covalent bond and slight ionic character.

AB - The topology of the electron density yields a faithful and a reliable mapping of the concepts of atoms, molecular structure, bonds and structure, besides providing the basis for a theory of structural stability. In quantum mechanics and in particular quantum chemistry, the electron density is a measure of the probability of an electron occupying an infinitesimal element of space surrounding any given point. Contour plots of electron density distribution of cadmiun telluride (CdTe) were obtained using the density functional theory (DFT) method and were used as the basis to qualitatively study the bond, structure and stability of the molecule when it is in bulk. We looked at the way the electron density, ? of CdTe defines the gradient field and hence the bonding type. We identified the bond paths that coincide with the contours of electron sharing. These bond paths indicated that the molecule was slightly covalent. Our topological analysis led us to conclude that CdTe was an n-type semiconductor with covalent bond and slight ionic character.

KW - Bonding

KW - DFT

KW - Electron density

KW - Molecular structure

KW - Topology

UR - http://www.scopus.com/inward/record.url?scp=84879487100&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=84879487100&partnerID=8YFLogxK

M3 - Article

AN - SCOPUS:84879487100

VL - 42

SP - 955

EP - 959

JO - Sains Malaysiana

JF - Sains Malaysiana

SN - 0126-6039

IS - 7

ER -